AMBER Archive (2007)

Subject: Re: AMBER: results from TI

From: Thomas Steinbrecher (steinbrt_at_scripps.edu)
Date: Tue Oct 23 2007 - 16:25:24 CDT

Hi Holly,

yes, please keep me posted if you see any other strange behaviour. From
the numbers you quote, I would guess your on the right track and might
just need some more sampling, but there could also be problem with the
implementation or protocoll. Thanks for testing this...

I would try to find out how long you need to simulate to get convergence
with one window and then start more windows with the same simulation time
instead of longer sampling with fewer windows, but I'm not sure if that
qualifies as best practice ;-)

Regards,

Thomas

Dr. Thomas Steinbrecher
The Scripps Research Institute
10550 N. Torrey Pines Rd.
San Diego CA 92037, USA
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